Mrv0541 02241222372D
36 38 0 0 0 0 999 V2000
14.9621 -7.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6843 -6.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6978 -5.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3932 -7.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3798 -8.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0887 -8.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6575 -8.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9486 -8.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1311 -8.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9575 -8.8339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4198 -9.5189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2140 -9.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8656 -9.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2424 -8.4650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4657 -8.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7124 -8.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1376 -10.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8901 -8.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4734 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1721 -8.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8824 -8.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8793 -6.7096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4627 -6.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5884 -6.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5884 -7.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6403 -6.0068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2291 -5.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4103 -5.2987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0006 -6.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4160 -6.7231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2410 -6.7205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0078 -7.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1782 -6.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9964 -4.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6582 -7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 18 1 0 0 0 0
1 2 1 0 0 0 0
18 19 1 0 0 0 0
2 3 2 0 0 0 0
18 20 1 0 0 0 0
2 4 1 0 0 0 0
18 21 2 0 0 0 0
4 5 1 0 0 0 0
19 22 1 0 0 0 0
5 6 2 0 0 0 0
22 23 1 0 0 0 0
5 7 1 0 0 0 0
22 24 2 0 0 0 0
7 8 2 0 0 0 0
22 25 1 0 0 0 0
1 8 1 0 0 0 0
26 23 1 1 0 0 0
26 27 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
14 15 1 0 0 0 0
30 32 1 1 0 0 0
10 15 1 0 0 0 0
29 33 1 1 0 0 0
9 16 1 0 0 0 0
28 34 1 1 0 0 0
11 17 1 6 0 0 0
34 35 1 0 0 0 0
31 36 1 6 0 0 0
14 8 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0033133
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)C2=CC(=O)NC(=O)N2)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-2-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-3-6-9(21)11(23)13(31-6)4-1-7(19)17-15(25)16-4/h1,5-6,8-14,18,20-24H,2-3H2,(H,26,27)(H,28,29)(H2,16,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13+,14+/m1/s1
> <INCHI_KEY>
USAZACJQJDHAJH-QFIAFIRLSA-N
> <FORMULA>
C15H24N2O17P2
> <MOLECULAR_WEIGHT>
566.3018
> <EXACT_MASS>
566.055020376
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
45.7653068247066
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5S)-5-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.53
> <JCHEM_LOGP>
-5.641130389333335
> <ALOGPS_LOGS>
-1.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.156329054804838
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326026081436892
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6496403268658693
> <JCHEM_POLAR_SURFACE_AREA>
300.33
> <JCHEM_REFRACTIVITY>
107.56219999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5S)-5-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$